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{
"id": "mp-14345",
"created_at": "2022-09-04T14:43:52.195214Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.380611 0.000000 0.000000\n-0.530062 7.575814 0.000000\n-0.418070 -1.727020 7.476882\nBa Zn P O\n2 2 4 14\ndirect\n0.800166 0.720254 0.565510 Ba\n0.199834 0.279746 0.434490 Ba\n0.797770 0.889602 0.106074 Zn\n0.202230 0.110398 0.893926 Zn\n0.704724 0.305588 0.103867 P\n0.295276 0.694412 0.896133 P\n0.298300 0.767597 0.281820 P\n0.701700 0.232403 0.718180 P\n0.788722 0.466361 0.252297 O\n0.211278 0.533639 0.747703 O\n0.569975 0.768428 0.894063 O\n0.430025 0.231572 0.105937 O\n0.295467 0.649947 0.418395 O\n0.704533 0.350053 0.581605 O\n0.731502 0.367613 0.915782 O\n0.268498 0.632387 0.084218 O\n0.452812 0.115367 0.703193 O\n0.547188 0.884633 0.296807 O\n0.927785 0.115423 0.704003 O\n0.072215 0.884577 0.295997 O\n0.115239 0.848870 0.902646 O\n0.884761 0.151130 0.097354 O\n",
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"spacegroup": 2
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{
"id": "mp-1147550",
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"structure_string": "Ba2 Zn3 P2 O2\n1.0\n4.073152 0.000000 -0.851909\n-0.178178 4.069253 -0.851909\n0.031040 0.032429 10.311659\nBa Zn P O\n2 3 2 2\ndirect\n0.592010 0.592010 0.184020 Ba\n0.407990 0.407990 0.815980 Ba\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.178704 0.178704 0.357408 P\n0.821296 0.821296 0.642592 P\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ba2 Zn3 P2 O2",
"formula_reduced": "Ba2Zn3(PO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -41.04691847,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.086000Z",
"spacegroup": 139
},
{
"id": "mp-1196636",
"created_at": "2022-09-04T14:39:59.392523Z",
"structure_string": "Ba4 Zn2 P12 O56\n1.0\n3.746669 13.295896 0.000000\n-3.746669 13.295896 0.000000\n0.000000 3.012418 13.581499\nBa Zn P O\n4 2 12 56\ndirect\n0.103901 0.467367 0.280383 Ba\n0.532633 0.896099 0.219617 Ba\n0.896099 0.532633 0.719617 Ba\n0.467367 0.103901 0.780383 Ba\n0.176219 0.823781 0.250000 Zn\n0.823781 0.176219 0.750000 Zn\n0.994734 0.364292 0.160267 P\n0.635708 0.005266 0.339733 P\n0.005266 0.635708 0.839733 P\n0.364292 0.994734 0.660267 P\n0.959074 0.829454 0.379189 P\n0.170546 0.040926 0.120811 P\n0.040926 0.170546 0.620811 P\n0.829454 0.959074 0.879189 P\n0.028925 0.305172 0.954588 P\n0.694828 0.971075 0.545412 P\n0.971075 0.694828 0.045412 P\n0.305172 0.028925 0.454588 P\n0.099429 0.135547 0.012030 O\n0.864453 0.900571 0.487970 O\n0.900571 0.864453 0.987970 O\n0.135547 0.099429 0.512030 O\n0.942863 0.423556 0.046845 O\n0.576444 0.057137 0.453155 O\n0.057137 0.576444 0.953155 O\n0.423556 0.942863 0.546845 O\n0.026444 0.217124 0.186513 O\n0.782876 0.973556 0.313487 O\n0.973556 0.782876 0.813487 O\n0.217124 0.026444 0.686513 O\n0.829726 0.527595 0.221249 O\n0.472405 0.170274 0.278751 O\n0.170274 0.472405 0.778751 O\n0.527595 0.829726 0.721249 O\n0.174827 0.263100 0.167881 O\n0.736900 0.825173 0.332119 O\n0.825173 0.736900 0.832119 O\n0.263100 0.174827 0.667881 O\n0.098799 0.633976 0.367948 O\n0.366024 0.901201 0.132052 O\n0.901201 0.366024 0.632052 O\n0.633976 0.098799 0.867948 O\n0.025079 0.881868 0.352261 O\n0.118132 0.974921 0.147739 O\n0.974921 0.118132 0.647739 O\n0.881868 0.025079 0.852261 O\n0.128595 0.576165 0.105929 O\n0.423835 0.871405 0.394071 O\n0.871405 0.423835 0.894071 O\n0.576165 0.128595 0.605929 O\n0.808600 0.773210 0.097373 O\n0.226790 0.191400 0.402627 O\n0.191400 0.226790 0.902627 O\n0.773210 0.808600 0.597373 O\n0.930523 0.534860 0.495003 O\n0.465140 0.069477 0.004997 O\n0.069477 0.465140 0.504997 O\n0.534860 0.930523 0.995003 O\n0.476777 0.465840 0.351866 O\n0.534160 0.523223 0.148134 O\n0.523223 0.534160 0.648134 O\n0.465840 0.476777 0.851866 O\n0.529583 0.594148 0.378524 O\n0.405852 0.470417 0.121476 O\n0.470417 0.405852 0.621476 O\n0.594148 0.529583 0.878524 O\n0.281277 0.631427 0.140821 O\n0.368573 0.718723 0.359179 O\n0.718723 0.368573 0.859179 O\n0.631427 0.281277 0.640821 O\n0.625382 0.378054 0.124334 O\n0.621946 0.374618 0.375666 O\n0.374618 0.621946 0.875666 O\n0.378054 0.625382 0.624334 O\n",
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],
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"density": 2.3902746958837646,
"density_atomic": 0.054687879193472115,
"volume": 1353.1334747541846,
"volume_molar": 11.011838178429196,
"formula_full": "Ba4 Zn2 P12 O56",
"formula_reduced": "Ba2Zn(P3O14)2",
"formula_anonymous": "AB2C6D28",
"energy": -480.3590963900001,
"energy_per_atom": -6.491339140405406,
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"updated_at": "2021-11-28T01:34:55.306000Z",
"spacegroup": 15
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{
"id": "mp-578781",
"created_at": "2022-09-04T14:42:13.382812Z",
"structure_string": "Ba1 P4 W16 O56\n1.0\n7.705698 0.000000 0.000000\n-3.848821 -8.688332 0.000000\n-3.852108 0.990581 -16.595051\nBa P W O\n1 4 16 56\ndirect\n0.500000 0.500000 0.500000 Ba\n0.307085 0.777151 0.435428 P\n0.692915 0.222849 0.564572 P\n0.093569 0.225121 0.563961 P\n0.906431 0.774879 0.436039 P\n0.430517 0.309085 0.052529 W\n0.350435 0.460334 0.741674 W\n0.649565 0.539666 0.258326 W\n0.067976 0.689779 0.946718 W\n0.001198 0.146447 0.358723 W\n0.785893 0.920430 0.150953 W\n0.932024 0.310221 0.053282 W\n0.214107 0.079570 0.849047 W\n0.716485 0.082400 0.848842 W\n0.854133 0.464875 0.739951 W\n0.569483 0.690915 0.947471 W\n0.145867 0.535125 0.260049 W\n0.493581 0.848842 0.642447 W\n0.998802 0.853553 0.641277 W\n0.506419 0.151158 0.357553 W\n0.283515 0.917600 0.151158 W\n0.729147 0.832661 0.637738 O\n0.589864 0.248347 0.480150 O\n0.112900 0.956878 0.739356 O\n0.864996 0.750481 0.521104 O\n0.000000 0.500000 0.000000 O\n0.604423 0.058567 0.587661 O\n0.029108 0.425268 0.163299 O\n0.583719 0.955724 0.739341 O\n0.040858 0.918660 0.165598 O\n0.135004 0.249519 0.478896 O\n0.959142 0.081340 0.834402 O\n0.416281 0.044276 0.260659 O\n0.699251 0.345880 0.621614 O\n0.559812 0.425458 0.162597 O\n0.300749 0.654120 0.378386 O\n0.914125 0.269137 0.561050 O\n0.604630 0.351118 0.322351 O\n0.463724 0.081134 0.848275 O\n0.647879 0.889413 0.895141 O\n0.536276 0.918866 0.151725 O\n0.806250 0.683560 0.939757 O\n0.732471 0.650933 0.379350 O\n0.766492 0.268378 0.784740 O\n0.602744 0.475298 0.734674 O\n0.833449 0.195642 0.945785 O\n0.193750 0.316440 0.060243 O\n0.864153 0.112655 0.104050 O\n0.712993 0.732421 0.214686 O\n0.410136 0.751653 0.519850 O\n0.075091 0.356648 0.323287 O\n0.267529 0.349067 0.620650 O\n0.352121 0.110587 0.104859 O\n0.395370 0.648882 0.677649 O\n0.440188 0.574542 0.837403 O\n0.395577 0.941433 0.412339 O\n0.166551 0.804358 0.054215 O\n0.270853 0.167339 0.362262 O\n0.753200 0.140204 0.381937 O\n0.691574 0.804578 0.053130 O\n0.246800 0.859796 0.618063 O\n0.924909 0.643352 0.676713 O\n0.308426 0.195422 0.946870 O\n0.287007 0.267579 0.785314 O\n0.970892 0.574732 0.836701 O\n0.670535 0.300679 0.050836 O\n0.887100 0.043122 0.260644 O\n0.916547 0.562487 0.273912 O\n0.233508 0.731622 0.215260 O\n0.044808 0.061395 0.586622 O\n0.135847 0.887345 0.895950 O\n0.397256 0.524702 0.265326 O\n0.085875 0.730863 0.438950 O\n0.083453 0.437513 0.726088 O\n0.955192 0.938605 0.413378 O\n0.500000 0.500000 0.000000 O\n0.329465 0.699321 0.949164 O\n",
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"formula_full": "Ba1 P4 W16 O56",
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{
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"structure_string": "Ba1 P4 W16 O56\n1.0\n3.841807 8.679602 0.000000\n-3.841807 8.679602 0.000000\n0.000000 7.730038 16.591638\nBa P W O\n1 4 16 56\ndirect\n0.000000 0.000000 0.500000 Ba\n0.128400 0.530393 0.564091 P\n0.469607 0.871600 0.435909 P\n0.871600 0.469607 0.435909 P\n0.530393 0.128400 0.564091 P\n0.111816 0.610792 0.740447 W\n0.389208 0.888184 0.259553 W\n0.888184 0.389208 0.259553 W\n0.610792 0.111816 0.740447 W\n0.356763 0.852158 0.641887 W\n0.147842 0.643237 0.358113 W\n0.643237 0.147842 0.358113 W\n0.852158 0.356763 0.641887 W\n0.365528 0.867280 0.848842 W\n0.132720 0.634472 0.151158 W\n0.634472 0.132720 0.151158 W\n0.867280 0.365528 0.848842 W\n0.121020 0.622955 0.946874 W\n0.377045 0.878980 0.053126 W\n0.878980 0.377045 0.053126 W\n0.622955 0.121020 0.946874 W\n0.372051 0.842013 0.739722 O\n0.157987 0.627949 0.260278 O\n0.627949 0.157987 0.260278 O\n0.842013 0.372051 0.739722 O\n0.351786 0.351786 0.727581 O\n0.648214 0.648214 0.272419 O\n0.874244 0.874244 0.731491 O\n0.125756 0.125756 0.268509 O\n0.869017 0.869017 0.941140 O\n0.130983 0.130983 0.058860 O\n0.378735 0.378735 0.946711 O\n0.621265 0.621265 0.053289 O\n0.352049 0.352049 0.561989 O\n0.647951 0.647951 0.438011 O\n0.887458 0.342468 0.520724 O\n0.657532 0.112542 0.479276 O\n0.112542 0.657532 0.479276 O\n0.342468 0.887458 0.520724 O\n0.132394 0.606768 0.836768 O\n0.393232 0.867606 0.163232 O\n0.867606 0.393232 0.163232 O\n0.606768 0.132394 0.836768 O\n0.255586 0.713565 0.676383 O\n0.286435 0.744414 0.323617 O\n0.744414 0.286435 0.323617 O\n0.713565 0.255586 0.676383 O\n0.129327 0.129327 0.830980 O\n0.870673 0.870673 0.169020 O\n0.609974 0.609974 0.851048 O\n0.390026 0.390026 0.148952 O\n0.097103 0.097103 0.638709 O\n0.902897 0.902897 0.361291 O\n0.620106 0.620106 0.618238 O\n0.379894 0.379894 0.381762 O\n0.887090 0.362802 0.946516 O\n0.637198 0.112910 0.053484 O\n0.112910 0.637198 0.053484 O\n0.362802 0.887090 0.946516 O\n0.077893 0.647466 0.621015 O\n0.352534 0.922107 0.378985 O\n0.922107 0.352534 0.378985 O\n0.647466 0.077893 0.621015 O\n0.970945 0.511891 0.785475 O\n0.488109 0.029055 0.214525 O\n0.029055 0.488109 0.214525 O\n0.511891 0.970945 0.785475 O\n0.012592 0.459659 0.586687 O\n0.540341 0.987408 0.413313 O\n0.987408 0.540341 0.413313 O\n0.459659 0.012592 0.586687 O\n0.229224 0.763937 0.895834 O\n0.236063 0.770776 0.104166 O\n0.770776 0.236063 0.104166 O\n0.763937 0.229224 0.895834 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ba1 P4 W16 O56",
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{
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"id": "mp-17519",
"created_at": "2022-09-04T14:43:18.995647Z",
"structure_string": "Ba2 V4 P8 O28\n1.0\n5.342003 5.396513 0.000000\n-5.342003 5.396513 0.000000\n0.000000 2.284412 9.682570\nBa V P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.544750 0.455250 0.750000 V\n0.455250 0.544750 0.250000 V\n0.178855 0.259446 0.702716 P\n0.740554 0.821145 0.797284 P\n0.821145 0.740554 0.297284 P\n0.259446 0.178855 0.202716 P\n0.249041 0.624332 0.554706 P\n0.375668 0.750959 0.945294 P\n0.750959 0.375668 0.445294 P\n0.624332 0.249041 0.054706 P\n0.055609 0.214567 0.841913 O\n0.785433 0.944391 0.658087 O\n0.944391 0.785433 0.158087 O\n0.214567 0.055609 0.341913 O\n0.378786 0.260013 0.708495 O\n0.739987 0.621214 0.791505 O\n0.621214 0.739987 0.291505 O\n0.260013 0.378786 0.208495 O\n0.144679 0.146562 0.596034 O\n0.853438 0.855321 0.903966 O\n0.855321 0.853438 0.403966 O\n0.146562 0.144679 0.096034 O\n0.126342 0.465906 0.653304 O\n0.534094 0.873658 0.846696 O\n0.591513 0.270695 0.906037 O\n0.729305 0.408487 0.593963 O\n0.408487 0.729305 0.093963 O\n0.270695 0.591513 0.406037 O\n0.633763 0.427804 0.108664 O\n0.572196 0.366237 0.391336 O\n0.366237 0.572196 0.891336 O\n0.427804 0.633763 0.608664 O\n0.793781 0.146052 0.076512 O\n0.853948 0.206219 0.423488 O\n0.206219 0.853948 0.923488 O\n0.146052 0.793781 0.576512 O\n0.465906 0.126342 0.153304 O\n0.873658 0.534094 0.346696 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.492614861869803,
"density_atomic": 0.07523350479838646,
"volume": 558.2619088736217,
"volume_molar": 8.004599514722008,
"formula_full": "Ba2 V4 P8 O28",
"formula_reduced": "BaV2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -341.38736328999994,
"energy_per_atom": -8.128270554523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.35136329,
"band_gap": 1.5741,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.978000Z",
"spacegroup": 15
}
]
}